(1R,5R)-6-(cyclobutylmethyl)-3-(4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 609149
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H28N2O2/c1-24-19-9-6-17(7-10-19)20(23)22-13-16-5-8-18(14-22)21(12-16)11-15-3-2-4-15/h6-7,9-10,15-16,18H,2-5,8,11-14H2,1H3/t16-,18-/m1/s1
• InChIKey: PCXZEBGWYBVYIL-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-(4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5601749
• LogD (pH = 7.4): 0.885164
• Log P: 2.7559187
• 摩尔折射率: 95.8075 cm^3
• 极化性: 37.115074 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.27
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4